@MOLECULE 50128285 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.4025 -5.0701 -1.2511 O.2 1 noname -0.2861 2 C1 0.5532 -5.8809 -0.8223 C.2 1 noname 0.0708 3 N1 0.7811 -7.1394 -0.1336 N.3 1 noname 0.0785 4 C2 -0.8905 -5.7870 -0.8952 C.2 1 noname 0.0675 5 C3 -0.3248 -7.1348 0.8224 C.2 1 noname 0.0708 6 C4 -1.3916 -6.4088 0.1752 C.2 1 noname 0.0674 7 C5 -1.5497 -5.1343 -1.9525 C.2 1 noname -0.0134 8 O2 -0.3429 -7.6508 1.9607 O.2 1 noname -0.2861 9 C6 -2.6923 -6.3967 0.7034 C.2 1 noname -0.0139 10 C7 -2.7494 -5.4335 -2.6179 C.2 1 noname -0.0225 11 C8 -1.0493 -4.0157 -2.6123 C.2 1 noname -0.0768 12 C9 -3.4016 -7.4331 1.3163 C.2 1 noname -0.0228 13 C10 -3.5273 -5.2699 0.7922 C.2 1 noname -0.0785 14 C11 -2.9186 -4.4594 -3.6401 C.2 1 noname -0.0793 15 C12 -3.6913 -6.4922 -2.4383 C.2 1 noname -0.0369 16 N2 -1.8784 -3.5979 -3.5890 N.3 1 noname -0.0458 17 C13 -4.6269 -6.8837 1.7629 C.2 1 noname -0.0806 18 C14 -3.0816 -8.8108 1.5342 C.2 1 noname -0.0369 19 N3 -4.6773 -5.5869 1.4225 N.3 1 noname -0.0489 20 C15 -4.0446 -4.4909 -4.5268 C.2 1 noname -0.0421 21 C16 -4.8143 -6.5206 -3.3174 C.2 1 noname -0.0535 22 C17 -1.6837 -2.4290 -4.3980 C.3 1 noname -0.0500 23 C18 -5.5964 -7.6537 2.4678 C.2 1 noname -0.0425 24 C19 -4.0423 -9.5938 2.2381 C.2 1 noname -0.0535 25 C20 -5.7483 -4.7064 1.6795 C.3 1 noname -0.0662 26 C21 -4.9862 -5.5405 -4.3421 C.2 1 noname -0.0508 27 C22 -1.2112 -2.9579 -5.7932 C.3 1 noname -0.0212 28 C23 -0.9752 -1.1819 -3.6989 C.3 1 noname -0.0212 29 C24 -5.2726 -9.0255 2.6981 C.2 1 noname -0.0509 30 C25 -0.2161 -1.9571 -6.3687 C.3 1 noname 0.0004 31 C26 0.5490 -1.2192 -3.9730 C.3 1 noname 0.0004 32 N4 0.8497 -1.4180 -5.4203 N.3 1 noname -0.2973 33 C27 2.1989 -2.0096 -5.6188 C.3 1 noname 0.0407 34 C28 2.7939 -1.7600 -6.9738 C.2 1 noname 0.0098 35 N5 3.9790 -2.3784 -7.3288 N.2 1 noname -0.2456 36 C29 2.1322 -0.9381 -7.9475 C.2 1 noname -0.0180 37 C30 4.5688 -2.2850 -8.5794 C.2 1 noname -0.0008 38 C31 2.6490 -0.8611 -9.2551 C.2 1 noname -0.0391 39 C32 3.8645 -1.5340 -9.5535 C.2 1 noname -0.0263 40 H1 1.5068 -7.8267 -0.2789 H 1 noname 0.1407 41 H2 -0.1059 -3.5184 -2.3874 H 1 noname 0.0798 42 H3 -3.3092 -4.2699 0.4171 H 1 noname 0.0798 43 H4 -3.5587 -7.2467 -1.6630 H 1 noname 0.0629 44 H5 -2.1467 -9.2449 1.1795 H 1 noname 0.0629 45 H6 -4.1794 -3.7458 -5.3109 H 1 noname 0.0642 46 H7 -5.5579 -7.3093 -3.2034 H 1 noname 0.0622 47 H8 -2.6698 -1.9783 -4.5108 H 1 noname 0.0510 48 H9 -6.5341 -7.2173 2.8120 H 1 noname 0.0642 49 H10 -3.8324 -10.6464 2.4281 H 1 noname 0.0622 50 H11 -5.8796 -4.5985 2.7561 H 1 noname 0.0436 51 H12 -5.5314 -3.7326 1.2405 H 1 noname 0.0436 52 H13 -6.6617 -5.1076 1.2405 H 1 noname 0.0436 53 H14 -5.8553 -5.5947 -4.9977 H 1 noname 0.0623 54 H15 -0.6601 -3.8828 -5.6236 H 1 noname 0.0299 55 H16 -2.0766 -2.9528 -6.4559 H 1 noname 0.0299 56 H17 -1.3496 -0.2827 -4.1880 H 1 noname 0.0299 57 H18 -1.0931 -1.3061 -2.6224 H 1 noname 0.0299 58 H19 -5.9813 -9.6537 3.2378 H 1 noname 0.0623 59 H20 0.3336 -2.5087 -7.1314 H 1 noname 0.0431 60 H21 -0.8141 -1.0897 -6.6482 H 1 noname 0.0431 61 H22 0.9404 -0.2323 -3.7260 H 1 noname 0.0431 62 H23 0.9409 -2.1026 -3.4689 H 1 noname 0.0431 63 H24 2.8488 -1.4982 -4.9088 H 1 noname 0.0497 64 H25 2.0575 -3.0882 -5.5491 H 1 noname 0.0497 65 H26 1.2362 -0.3718 -7.6936 H 1 noname 0.0642 66 H27 5.5234 -2.7700 -8.7834 H 1 noname 0.0839 67 H28 2.1196 -0.2929 -10.0199 H 1 noname 0.0623 68 H29 4.2701 -1.4719 -10.5632 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 6 1 9 6 9 1 10 7 10 1 11 7 11 2 12 9 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 16 22 1 24 17 23 1 25 17 19 1 26 18 24 2 27 19 25 1 28 20 26 2 29 21 26 1 30 22 27 1 31 22 28 1 32 23 29 2 33 24 29 1 34 27 30 1 35 28 31 1 36 30 32 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 35 2 41 34 36 1 42 35 37 1 43 36 38 2 44 37 39 2 45 38 39 1 46 3 40 1 47 11 41 1 48 13 42 1 49 15 43 1 50 18 44 1 51 20 45 1 52 21 46 1 53 22 47 1 54 23 48 1 55 24 49 1 56 25 50 1 57 25 51 1 58 25 52 1 59 26 53 1 60 27 54 1 61 27 55 1 62 28 56 1 63 28 57 1 64 29 58 1 65 30 59 1 66 30 60 1 67 31 61 1 68 31 62 1 69 33 63 1 70 33 64 1 71 36 65 1 72 37 66 1 73 38 67 1 74 39 68 1 @SUBSTRUCTURE 1 noname 1